Benzoylacetone

HCID 7166CAS 93-91-4
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(=O)CC(=O)c1ccccc1
InChIKey
CVBUKMMMRLOKQR-UHFFFAOYSA-N
Molecular formula
C10H10O2
Average molar mass
162.18 g/mol
Monoisotopic mass
162.06807956

Names & identifiers

Preferred name
Benzoylacetone
IUPAC
1-phenylbutane-1,3-dione
English name
Benzoylacetone
Molecular formula
C10H10O2
Molecular weight
162.19

Names & synonyms

Benzoylacetone93-91-41,3-Butanedione, 1-phenyl-Acetoacetophenone1-Benzoyl-2-propanoneAcetylbenzoylmethane2-Propanone, benzoyl-2-Acetylacetophenonealpha-AcetylacetophenoneI3RUV8U115RefChem:1187881-Phenylbutane-1,3-dione
Show more names
AURORA 9175A-ACETYLHYPNONE-1,3-butanedioneBenzoylpropanone
1-PHENYL-1,3-BUTANEDIONE1-Benzoylacetonebenzoyl acetoneBenzoyl-acetonMFCD000087861-phenyl-butane-1,3-dione.alpha.-AcetylacetophenoneNSC 4015

Database identifiers

CAS
93-91-4
PubChem CID
7166
DTXSID
DTXSID3021803
ChEMBL
CHEMBL3186793
UNII
I3RUV8U115
EC Number
202-286-4
Nikkaji
J4.688D

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
12

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Aromatic Ketones
SpringerMaterials PropertiesBoiling point
Physical DescriptionYellow crystalline powder; [Acros Organics MSDS]

Physicochemical properties

Melting point
54 · 54-56 °C(lit.)
Boiling point
260 · 260-262°C
Density
1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
refractive index
1.5678 · 1.5678 (estimate)
Flash point
260 · 260-262°C
storage temp.
30 °C · Store below +30°C.

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

Warning

H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 1,3-Butanedione, 1-phenyl-

1,3-Butanedione, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryOral lethal-dose (rat) >500 mg/kg; [RTECS] May cause irritation; [Acros Organics MSDS] See Acetophenone.
Hazard Classes and CategoriesSkin Irrit. 2 (60%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
rtecs
EK3540200
hs_code
29143900
Toxicity
LD orl-rat: >500 mg/kg NCNSA6 5,28,53

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Butanedione, 1-phenyl-: ACTIVE
Applications · 1 item

UsesBenzoylacetone has been used as a 1,3-dicarbonyl compound model for studying keto-enol equilibria in aqueous acid and micellar solutions. Additionally, it has been studied using gas-phase electron diffraction and quantum chemistry. It is used as pharmaceutical intermediates.

Preparation methods

PreparationFrom Acetophenone plus Ethylacetate plus Sodium ethoxide, or directly by Acetylation of Acetophenone.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
重庆欣博曜生物科技有限公司19122915778 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Related reactions

108 records
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Linked notes

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